• Bulletin of the Korean Chemical Society
• /
• 제21권7호
• /
• pp.720-726
• /
• 2000

The analytic gradient method for the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) energy has been extended to employ a reduced molecular orbital (MO) space. Not only the innermost core MOs but also some of the outermost virtua l MOs can be dropped in the reduced MO space, and a substantial amount of computation time can be reduced without deteriorating the results. In order to study the magnitudes and trends of the effects of the dropped MOs, the geometries and vibrational properties of the ground and excited states of BF, CO, CN, N2, AlCl, SiS, P2, BCl, AIF, CS, SiO, PN and GeSe are calculated with different sizes of molecular orbital space. The 6-31 G* and the aug-cc-pVTZ basis sets are employed for all molecules except GeSc for which the 6-311 G* and the TZV+f basis sets are used. It is shown that the magnitudes of the drop-MO effects are about $0.005\AA$ in bond lengths and about 1% on harmonic frequencies and IR intensities provided that the dropped MOs correspond to (1s), (1s,2s,2p), an (1s,2s,2p,3s,3p) atomic orbitals of the first, the second, and the third row atoms, respectively. The geometries and vibrational properties of the first and the second excited states of HCN and HNC are calculated by using a drastically reduced virtual MO space as well as with the well defined frozen core MO space. The results suggest the possibility of using a very smalI MO space for qualitative study of valence excited states.

• Nuclear Engineering and Technology
• /
• 제46권2호
• /
• pp.263-272
• /
• 2014

Scattering source calculations using conventional spherical harmonic expansion may require lots of computation time to treat full-coupled three-dimensional photon-electron transport in a highly anisotropic scattering medium where their scattering cross sections should be expanded with very high order (e.g., $P_7$ or higher) Legendre expansions. In this paper, we introduce a modified scattering kernel approach to avoid the unnecessarily repeated calculations involved with the scattering source calculation, and used it with parallel computing to effectively reduce the computation time. Its computational efficiency was tested for three-dimensional full-coupled photon-electron transport problems using our computer program which solves the multi-group discrete ordinates transport equation by using the discontinuous finite element method with unstructured tetrahedral meshes for complicated geometrical problems. The numerical tests show that we can improve speed up to 17~42 times for the elapsed time per iteration using the modified scattering kernel, not only in the single CPU calculation but also in the parallel computing with several CPUs.